ID: ALA1926966

Max Phase: Preclinical

Molecular Formula: C19H22ClN3O4S2

Molecular Weight: 455.99

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C(C)(C)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1

Standard InChI:  InChI=1S/C19H22ClN3O4S2/c1-7-26-15(24)19(5,6)29-16-21-11-9-12(10(20)8-13(11)28-16)23-17(25)27-14(22-23)18(2,3)4/h8-9H,7H2,1-6H3

Standard InChI Key:  ZUCYQKGRWLQZFV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 455.99

Molecular Weight (Monoisotopic): 455.0740

AlogP: 4.82

#Rotatable Bonds: 5

Polar Surface Area: 87.22

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.40

CX LogP: 6.22

CX LogD: 6.22

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -1.34

References

1. Zuo Y, Yang SG, Jiang LL, Hao GF, Wang ZF, Wu QY, Xi Z, Yang GF..  (2012)  Quantitative structure-activity relationships of 1,3,4-thiadiazol-2(3H)-ones and 1,3,4-oxadiazol-2(3H)-ones as human protoporphyrinogen oxidase inhibitors.,  20  (1): [PMID:22130420] [10.1016/j.bmc.2011.10.079]

2. Jiang LL, Tan Y, Zhu XL, Wang ZF, Zuo Y, Chen Q, Xi Z, Yang GF..  (2010)  Design, synthesis, and 3D-QSAR analysis of novel 1,3,4-oxadiazol-2(3H)-ones as protoporphyrinogen oxidase inhibitors.,  58  (5): [PMID:19954223] [10.1021/jf9026298]

Source

Source(1):

• Scientific Literature